3-Phenylpropyl Isobutyrate 3-Phenylpropyl Isobutyrate

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:103-58-2

MDL number:MFCD00082227

EINECS number:203-125-0

RTECS number:NQ5440000

BRN number:None

PubChem number:24901380

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 20℃): 0.979

3. Relative vapor density (g/mL, air=1) : Undetermined

4. Melting point (ºC): -60

5. Boiling point (ºC, normal pressure): 282

6. Boiling point (ºC, 5mmHg): Not determined

7. Refractive index: 1.486

8. Flash point (ºC): Not determined

9. Specific rotation (º) : Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20.2ºC): Undetermined

12. Saturated vapor pressure (kPa, 20ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24H;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 60.69

2. Molar volume (cm³/mol): 208.6

3. Isotonic specific volume (90.2K ): 504.9

4. Surface tension (dyne/cm): 34.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 24.06

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Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 181

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet